Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Jiang, DJ; Wu, ZX; Hsieh, CY; Chen, GY; Liao, B; Wang, Z; Shen, C; Cao, DS; Wu, JA; Hou, TJ

Hou, TJ (corresponding author), Zhejiang Univ, Coll Pharmaceut Sci, Innovat Inst Artificial Intelligence Med, Hangzhou 310058, Zhejiang, Peoples R China.; Wu, JA (corresponding author), Zhejiang Univ, Coll Comp Sci & Technol, Hangzhou, Peoples R China.; Cao, DS (corresponding author), Cent South Univ, Xiangya Sch Pharmaceut Sci, Changsha 410004, Hunan, Peoples R China.

JOURNAL OF CHEMINFORMATICS, 2021; 13 (1):

Abstract

Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown t......

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